HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | Pca21 (29) | 21.841 | 6.728 | 7.656 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pca21 (29) | 21.555 | 6.638 | 7.482 | 90.00 | 90.00 | 90.00 | -767.815 eV | 0.82% | Download CIF |
| MACE-OFF | Pca21 (29) | 21.549 | 6.754 | 7.161 | 90.00 | 90.00 | 90.00 | -87072.132 kJ/mol | 1.37% | Download CIF |
| UMA Best | Pca21 (29) | 21.735 | 6.647 | 7.603 | 90.00 | 90.00 | 90.00 | -766.519 eV | 0.40% | Download CIF |
| GAFF+MACE | Pca21 (29) | 21.631 | 6.571 | 7.480 | 90.00 | 90.00 | 90.00 | -767.805 eV | 0.93% | Download CIF |
| GAFF+MACE-OFF | Pca21 (29) | 21.598 | 6.748 | 7.147 | 90.00 | 90.00 | 90.00 | -87072.132 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | Pca21 (29) | 21.972 | 6.586 | 7.563 | 90.00 | 90.00 | 90.00 | -766.488 eV | 0.65% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.